1,3-bis(4-fluorodecan-2-ylsulfanyl)propan-2-ol

C23H46F2OS2 — CID 19710815

IUPAC1,3-bis(4-fluorodecan-2-ylsulfanyl)propan-2-ol
SMILESCCCCCCC(F)CC(C)SCC(O)CSC(C)CC(F)CCCCCC
InChIInChI=1S/C23H46F2OS2/c1-5-7-9-11-13-21(24)15-19(3)27-17-23(26)18-28-20(4)16-22(25)14-12-10-8-6-2/h19-23,26H,5-18H2,1-4H3
InChIKeyTYEUQFAYXDWFER-UHFFFAOYSA-N
MW440.75 g/mol
LogP7.99
Rot. Bonds20

About 1,3-bis(4-fluorodecan-2-ylsulfanyl)propan-2-ol

1,3-bis(4-fluorodecan-2-ylsulfanyl)propan-2-ol (PubChem CID 19710815) has the molecular formula C23H46F2OS2 and a molecular weight of 440.75 g/mol. Its IUPAC name is 1,3-bis(4-fluorodecan-2-ylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1,3-bis(4-fluorodecan-2-ylsulfanyl)propan-2-ol
PubChem CID19710815
Molecular FormulaC23H46F2OS2
Molecular Weight440.75 g/mol
Exact Mass440.30
IUPAC Name1,3-bis(4-fluorodecan-2-ylsulfanyl)propan-2-ol
SMILESCCCCCCC(F)CC(C)SCC(O)CSC(C)CC(F)CCCCCC
InChIInChI=1S/C23H46F2OS2/c1-5-7-9-11-13-21(24)15-19(3)27-17-23(26)18-28-20(4)16-22(25)14-12-10-8-6-2/h19-23,26H,5-18H2,1-4H3
InChIKeyTYEUQFAYXDWFER-UHFFFAOYSA-N
XLogP7.99
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.75
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-fluorodecan-2-ylsulfanyl)propan-2-ol?
The IUPAC name of 1,3-bis(4-fluorodecan-2-ylsulfanyl)propan-2-ol (CID 19710815) is 1,3-bis(4-fluorodecan-2-ylsulfanyl)propan-2-ol.
What is the SMILES notation for 1,3-bis(4-fluorodecan-2-ylsulfanyl)propan-2-ol?
The canonical SMILES for 1,3-bis(4-fluorodecan-2-ylsulfanyl)propan-2-ol is CCCCCCC(F)CC(C)SCC(O)CSC(C)CC(F)CCCCCC.
What is the InChIKey of 1,3-bis(4-fluorodecan-2-ylsulfanyl)propan-2-ol?
The InChIKey is TYEUQFAYXDWFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46F2OS2/c1-5-7-9-11-13-21(24)15-19(3)27-17-23(26)18-28-20(4)16-22(25)14-12-10-8-6-2/h19-23,26H,5-18H2,1-4H3.
What are the key properties of 1,3-bis(4-fluorodecan-2-ylsulfanyl)propan-2-ol?
1,3-bis(4-fluorodecan-2-ylsulfanyl)propan-2-ol has a molecular weight of 440.75 g/mol, XLogP of 7.99, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-fluorodecan-2-ylsulfanyl)propan-2-ol is sourced from PubChem (CID 19710815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).